acetylene;1-[(E)-2-(3-ethenyl-4-methylphenyl)ethenyl]-3,5-bis(trifluoromethyl)benzene

C21H16F6 — CID 144776674

IUPACacetylene;1-[(E)-2-(3-ethenyl-4-methylphenyl)ethenyl]-3,5-bis(trifluoromethyl)benzene
SMILESC#C.C=Cc1cc(/C=C/c2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc1C
InChIInChI=1S/C19H14F6.C2H2/c1-3-15-8-13(5-4-12(15)2)6-7-14-9-16(18(20,21)22)11-17(10-14)19(23,24)25;1-2/h3-11H,1H2,2H3;1-2H/b7-6+;
InChIKeyALQVMJHQBXPITL-UHDJGPCESA-N
MW382.35 g/mol
LogP7.10
Rot. Bonds3

About acetylene;1-[(E)-2-(3-ethenyl-4-methylphenyl)ethenyl]-3,5-bis(trifluoromethyl)benzene

acetylene;1-[(E)-2-(3-ethenyl-4-methylphenyl)ethenyl]-3,5-bis(trifluoromethyl)benzene (PubChem CID 144776674) has the molecular formula C21H16F6 and a molecular weight of 382.35 g/mol. Its IUPAC name is acetylene;1-[(E)-2-(3-ethenyl-4-methylphenyl)ethenyl]-3,5-bis(trifluoromethyl)benzene.

Molecular Properties

Compound Nameacetylene;1-[(E)-2-(3-ethenyl-4-methylphenyl)ethenyl]-3,5-bis(trifluoromethyl)benzene
PubChem CID144776674
Molecular FormulaC21H16F6
Molecular Weight382.35 g/mol
Exact Mass382.12
IUPAC Nameacetylene;1-[(E)-2-(3-ethenyl-4-methylphenyl)ethenyl]-3,5-bis(trifluoromethyl)benzene
SMILESC#C.C=Cc1cc(/C=C/c2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc1C
InChIInChI=1S/C19H14F6.C2H2/c1-3-15-8-13(5-4-12(15)2)6-7-14-9-16(18(20,21)22)11-17(10-14)19(23,24)25;1-2/h3-11H,1H2,2H3;1-2H/b7-6+;
InChIKeyALQVMJHQBXPITL-UHDJGPCESA-N
XLogP7.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.35
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-2-hydroxybenzaldehyde
CID 122476274
4-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-N,N-bis[4-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]phenyl]aniline
CID 59858823
1-[2-(3-fluorophenyl)ethenyl]-3,5-bis(trifluoromethyl)benzene
CID 175767255
1-tert-butyl-4-ethenylbenzene;2-ethenyl-1,4-dimethylbenzene
CID 19908653
[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-trimethylsilane
CID 15312137
1,3-ditert-butyl-5-[(E)-2-[4-[(E)-2-(3,5-ditert-butylphenyl)ethenyl]phenyl]ethenyl]benzene
CID 14708009
1-methyl-4-[(E)-prop-1-enyl]-2-[(Z)-prop-1-enyl]benzene
CID 143856242
N-[4-[2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]phenyl]-3-methyl-N-(4-methylphenyl)aniline
CID 138690611
1-methyl-3-[(E)-prop-1-enyl]-5-(trifluoromethyl)benzene
CID 139526492
1-(trifluoromethyl)-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]benzene
CID 11758889
(E)-3-(3-ethenyl-4-methylphenyl)but-2-enal
CID 20652501
6-ethenyl-1,4,7-trimethylnaphthalene
CID 123671430

Frequently Asked Questions

What is the IUPAC name of acetylene;1-[(E)-2-(3-ethenyl-4-methylphenyl)ethenyl]-3,5-bis(trifluoromethyl)benzene?
The IUPAC name of acetylene;1-[(E)-2-(3-ethenyl-4-methylphenyl)ethenyl]-3,5-bis(trifluoromethyl)benzene (CID 144776674) is acetylene;1-[(E)-2-(3-ethenyl-4-methylphenyl)ethenyl]-3,5-bis(trifluoromethyl)benzene.
What is the SMILES notation for acetylene;1-[(E)-2-(3-ethenyl-4-methylphenyl)ethenyl]-3,5-bis(trifluoromethyl)benzene?
The canonical SMILES for acetylene;1-[(E)-2-(3-ethenyl-4-methylphenyl)ethenyl]-3,5-bis(trifluoromethyl)benzene is C#C.C=Cc1cc(/C=C/c2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc1C.
What is the InChIKey of acetylene;1-[(E)-2-(3-ethenyl-4-methylphenyl)ethenyl]-3,5-bis(trifluoromethyl)benzene?
The InChIKey is ALQVMJHQBXPITL-UHDJGPCESA-N. The full InChI is InChI=1S/C19H14F6.C2H2/c1-3-15-8-13(5-4-12(15)2)6-7-14-9-16(18(20,21)22)11-17(10-14)19(23,24)25;1-2/h3-11H,1H2,2H3;1-2H/b7-6+;.
What are the key properties of acetylene;1-[(E)-2-(3-ethenyl-4-methylphenyl)ethenyl]-3,5-bis(trifluoromethyl)benzene?
acetylene;1-[(E)-2-(3-ethenyl-4-methylphenyl)ethenyl]-3,5-bis(trifluoromethyl)benzene has a molecular weight of 382.35 g/mol, XLogP of 7.10, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;1-[(E)-2-(3-ethenyl-4-methylphenyl)ethenyl]-3,5-bis(trifluoromethyl)benzene is sourced from PubChem (CID 144776674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).